1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

C24H34ClIN4O2 — CID 111834212

About 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111834212) has the molecular formula C24H34ClIN4O2 and a molecular weight of 572.92 g/mol. Its IUPAC name is 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111834212
• Molecular Formula: C24H34ClIN4O2
• Molecular Weight: 572.92 g/mol
• Exact Mass: 572.14
• IUPAC Name: 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCC(c1ccco1)N1CCCC1)NCC1(c2ccccc2Cl)CCOCC1.I
• InChI: InChI=1S/C24H33ClN4O2.HI/c1-26-23(27-17-21(22-9-6-14-31-22)29-12-4-5-13-29)28-18-24(10-15-30-16-11-24)19-7-2-3-8-20(19)25;/h2-3,6-9,14,21H,4-5,10-13,15-18H2,1H3,(H2,26,27,28);1H
• InChIKey: NADATDPBQXUQTA-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.92
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111834212) is 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC(c1ccco1)N1CCCC1)NCC1(c2ccccc2Cl)CCOCC1.I.

What is the InChIKey of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is NADATDPBQXUQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O2.HI/c1-26-23(27-17-21(22-9-6-14-31-22)29-12-4-5-13-29)28-18-24(10-15-30-16-11-24)19-7-2-3-8-20(19)25;/h2-3,6-9,14,21H,4-5,10-13,15-18H2,1H3,(H2,26,27,28);1H.

What are the key properties of 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 572.92 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111834212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).